2-[[8-(N-methylanilino)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol

C19H23N7O2S — CID 13043501

IUPAC2-[[8-(N-methylanilino)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
SMILESCN(c1ccccc1)c1ncnc2c(N3CCS(=O)CC3)nc(NCCO)nc12
InChIInChI=1S/C19H23N7O2S/c1-25(14-5-3-2-4-6-14)17-16-15(21-13-22-17)18(24-19(23-16)20-7-10-27)26-8-11-29(28)12-9-26/h2-6,13,27H,7-12H2,1H3,(H,20,23,24)
InChIKeyQHUNPUFDCPKMOF-UHFFFAOYSA-N
MW413.51 g/mol
LogP1.16
Rot. Bonds6

About 2-[[8-(N-methylanilino)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol

2-[[8-(N-methylanilino)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol (PubChem CID 13043501) has the molecular formula C19H23N7O2S and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-[[8-(N-methylanilino)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[8-(N-methylanilino)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
PubChem CID13043501
Molecular FormulaC19H23N7O2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC Name2-[[8-(N-methylanilino)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol
SMILESCN(c1ccccc1)c1ncnc2c(N3CCS(=O)CC3)nc(NCCO)nc12
InChIInChI=1S/C19H23N7O2S/c1-25(14-5-3-2-4-6-14)17-16-15(21-13-22-17)18(24-19(23-16)20-7-10-27)26-8-11-29(28)12-9-26/h2-6,13,27H,7-12H2,1H3,(H,20,23,24)
InChIKeyQHUNPUFDCPKMOF-UHFFFAOYSA-N
XLogP1.16
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(N-methylanilino)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[8-(N-methylanilino)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol (CID 13043501) is 2-[[8-(N-methylanilino)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[8-(N-methylanilino)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[8-(N-methylanilino)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol is CN(c1ccccc1)c1ncnc2c(N3CCS(=O)CC3)nc(NCCO)nc12.
What is the InChIKey of 2-[[8-(N-methylanilino)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
The InChIKey is QHUNPUFDCPKMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2S/c1-25(14-5-3-2-4-6-14)17-16-15(21-13-22-17)18(24-19(23-16)20-7-10-27)26-8-11-29(28)12-9-26/h2-6,13,27H,7-12H2,1H3,(H,20,23,24).
What are the key properties of 2-[[8-(N-methylanilino)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol?
2-[[8-(N-methylanilino)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol has a molecular weight of 413.51 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(N-methylanilino)-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 13043501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).